Dear List,
I have the following script
trajin xx.mdcrd 1 50 1
strip :WAT
strip :Na+
image
rms first *
matrix mwcovar name mwcovar1 out mwcovar1
analyse matrix mwcovar1 thermo out thermo
How do I interpret the output in terms of -TdeltaS in kcal/mol? Can you
explain me the output. The output file looks something like this..
Eigenvector file: MWCOVAR
7245 7245
47.60873 39.89070 33.06393 47.84174 39.95691 33.04234
47.81734
.............................
****
1 1.13384
****
2 1.69121
****
3 1.96724
****
4 2.10823
****
......................
Did I miss something out? What values represent the entropy in kcal/mol?
--
Regards,
Neha Gandhi,
School of Biomedical Sciences,
Curtin University of Technology,
GPO Box U1987 Perth,
Western Australia 6845
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jun 09 2009 - 01:17:02 PDT
